Materials Data on Li2OsO6 by Materials Project

Abstract

Li2OsO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent OsO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. Os is bonded to six O atoms to form distorted OsO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Os–O bond distances ranging from 1.75–2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Li and one Os atom. In the second O site, O is bonded in a water-like geometry to one Li and one Os atom. In the third O site, O is bonded in a see-saw-like geometry to three Li and one Os atom.